5-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]spiro[1H-indole-3,4'-piperidine]-2-one

C24H22Cl2FN5O2 — CID 50940375

IUPAC5-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]spiro[1H-indole-3,4'-piperidine]-2-one
SMILESC[C@@H](Oc1nc(-c2ccc3c(c2)C2(CCNCC2)C(=O)N3)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H22Cl2FN5O2/c1-12(19-15(25)3-4-16(27)20(19)26)34-22-21(28)30-11-18(31-22)13-2-5-17-14(10-13)24(23(33)32-17)6-8-29-9-7-24/h2-5,10-12,29H,6-9H2,1H3,(H2,28,30)(H,32,33)/t12-/m1/s1
InChIKeyNJUIFESEGPSSEN-GFCCVEGCSA-N
MW502.38 g/mol
LogP4.89
Rot. Bonds4

About 5-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]spiro[1H-indole-3,4'-piperidine]-2-one

5-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]spiro[1H-indole-3,4'-piperidine]-2-one (PubChem CID 50940375) has the molecular formula C24H22Cl2FN5O2 and a molecular weight of 502.38 g/mol. Its IUPAC name is 5-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]spiro[1H-indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name5-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]spiro[1H-indole-3,4'-piperidine]-2-one
PubChem CID50940375
Molecular FormulaC24H22Cl2FN5O2
Molecular Weight502.38 g/mol
Exact Mass501.11
IUPAC Name5-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]spiro[1H-indole-3,4'-piperidine]-2-one
SMILESC[C@@H](Oc1nc(-c2ccc3c(c2)C2(CCNCC2)C(=O)N3)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H22Cl2FN5O2/c1-12(19-15(25)3-4-16(27)20(19)26)34-22-21(28)30-11-18(31-22)13-2-5-17-14(10-13)24(23(33)32-17)6-8-29-9-7-24/h2-5,10-12,29H,6-9H2,1H3,(H2,28,30)(H,32,33)/t12-/m1/s1
InChIKeyNJUIFESEGPSSEN-GFCCVEGCSA-N
XLogP4.89
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.38
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]spiro[1H-indole-3,4'-piperidine]-2-one?
The IUPAC name of 5-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]spiro[1H-indole-3,4'-piperidine]-2-one (CID 50940375) is 5-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]spiro[1H-indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 5-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]spiro[1H-indole-3,4'-piperidine]-2-one?
The canonical SMILES for 5-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]spiro[1H-indole-3,4'-piperidine]-2-one is C[C@@H](Oc1nc(-c2ccc3c(c2)C2(CCNCC2)C(=O)N3)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 5-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]spiro[1H-indole-3,4'-piperidine]-2-one?
The InChIKey is NJUIFESEGPSSEN-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H22Cl2FN5O2/c1-12(19-15(25)3-4-16(27)20(19)26)34-22-21(28)30-11-18(31-22)13-2-5-17-14(10-13)24(23(33)32-17)6-8-29-9-7-24/h2-5,10-12,29H,6-9H2,1H3,(H2,28,30)(H,32,33)/t12-/m1/s1.
What are the key properties of 5-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]spiro[1H-indole-3,4'-piperidine]-2-one?
5-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]spiro[1H-indole-3,4'-piperidine]-2-one has a molecular weight of 502.38 g/mol, XLogP of 4.89, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]spiro[1H-indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 50940375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).